Information card for entry 4501790

Structure parameters

• Common name: 3-(N9-adeninyl)propanoic acid.2TFA
• Chemical name: 6-amino-9-(2-carboxyethyl)-9H-purin-1-ium trifluoro acetate.TFA
• Formula: C12 H11 F6 N5 O6
• Calculated formula: C12 H11 F6 N5 O6
• SMILES: c1[nH]c(c2c(n1)[n+](cn2)CCC(=O)O)N.C(C(=O)[O-])(F)(F)F.C(C(=O)O)(F)(F)F
• Title of publication: Contrasting Crystallographic Signatures of 9-Carboxypropyl Adeninium Cation: Adenine Dimerization vs Carboxylic Group Interaction
• Authors of publication: Kumar, Jitendra; Awasthi, Shubhra; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3555
• a: 5.108 ± 0.0012 Å
• b: 13.619 ± 0.003 Å
• c: 12.011 ± 0.003 Å
• α: 90°
• β: 97.052 ± 0.004°
• γ: 90°
• Cell volume: 829.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No